N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)oxolane-2-carboxamide

• ChemBase编号: 682343
• 分子式: C20H25N5O2
• 平均质量: 367.4448
• 单一同位素质量: 367.20082507
• SMILES: c1(N2CCN(c3ncccc3)CC2)c(CNC(=O)C2OCCC2)cccn1
• Canonical SMILES: O=C(C1CCCO1)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H25N5O2/c26-20(17-6-4-14-27-17)23-15-16-5-3-9-22-19(16)25-12-10-24(11-13-25)18-7-1-2-8-21-18/h1-3,5,7-9,17H,4,6,10-15H2,(H,23,26)
• InChIKey: BAZXECSXYBAFIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)oxolane-2-carboxamide
• IUPAC传统名: N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)oxolane-2-carboxamide
• 别名: N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)tetrahydro-2-furancarboxamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.4145454
• LogD (pH = 7.4): 1.8963912
• Log P: 1.9613469
• 摩尔折射率: 105.0053 cm^3
• 极化性: 39.268482 Å^3
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.637506

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.23
• 极化表面积: 70.59 Å^2
• 可自由旋转的化学键: 5